54734437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 22 9 16 18 11 33 12 13 8 12 23 13 15 25 9 14 11 11 12 13 16 24 18 19 26 20 21 22 20 21 27 28 29 30 31 32 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9.8744 5.4641 8.0622 6.3301 6.3301 8.0622 5.4641 8.9282 8.9282 7.1962 8.0622 7.1962 6.3301 9.8744 4.5981 10.458 2.866 4.5981 3.732 3.732 2.866 2 8.0622 10.067 5.4641 11.078 3.732 3.732 2.3291 2.31 1.4631 1.69 8.5991 0.3647 2.06 1.56 -1.44 1.56 -1.44 0.06 -0.94 0.06 0.06 0.56 -0.94 0.56 -1.2447 0.56 -0.44 1.56 1.56 0.06 2.06 0.56 2.06 -2.06 -1.834 -0.56 -0.44 -0.56 2.68 0.25 2.5969 2.37 1.5231 1.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 10 10 14 15 15 17 17 18 19 9 16 8 12 9 14 11 11 12 16 18 19 20 21 20 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073310040000000000000000000000000012000000030400000000000004001C000001F04100800000C0C85D808B2C182C002088C0225525000830080212A1048881D006CC808262AE8D19184700C66D401E8D9079080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluoro-4-methyl-phenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluoranyl-4-methyl-phenyl)-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluoro-4-methyl-phenyl)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11FN2O3S/c1-7-2-3-9(8(16)6-7)17-14(20)11-12(19)13-10(4-5-22-13)18-15(11)21/h2-6H,1H3,(H,17,20)(H2,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YODROPBNBQOFKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.04744155 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.04744155 22 0 0 0 0 0 0 0 1 -1